material

K2CuF4

ID:

mp-5699

DOI:

10.17188/1275328


Tags: Dipotassium tetrafluorocuprate Potassium tetrafluorocuprate

Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.555 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.25 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
K2CuF4
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 15372 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 136.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.002 154.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.002 308.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 154.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.005 154.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.010 154.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.010 154.0
Mg (mp-153) <1 1 1> <0 0 1> 0.010 273.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.011 154.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.012 154.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.013 154.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.013 222.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 85.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.016 136.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.018 215.4
BN (mp-984) <1 0 0> <0 0 1> 0.021 290.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.022 228.4
Cu (mp-30) <1 1 1> <0 0 1> 0.028 359.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.028 308.0
BN (mp-984) <1 1 0> <1 1 0> 0.028 304.6
Cu (mp-30) <1 1 0> <0 0 1> 0.029 256.7
GaN (mp-804) <1 1 1> <0 0 1> 0.031 273.8
Ag (mp-124) <1 0 0> <0 0 1> 0.031 17.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.032 85.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 154.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.036 325.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.043 171.1
Ag (mp-124) <1 1 1> <0 0 1> 0.049 325.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.049 154.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.051 136.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.051 107.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.051 290.9
SiC (mp-7631) <1 0 1> <1 0 1> 0.052 282.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.053 205.3
Mg (mp-153) <1 0 0> <1 0 1> 0.054 169.5
Mg (mp-153) <1 0 1> <0 0 1> 0.055 205.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.056 325.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.056 282.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.057 154.0
C (mp-66) <1 1 0> <0 0 1> 0.058 256.7
C (mp-66) <1 1 1> <0 0 1> 0.059 359.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.060 256.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.061 222.4
C (mp-48) <0 0 1> <0 0 1> 0.063 290.9
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.064 226.0
Au (mp-81) <1 0 0> <0 0 1> 0.066 17.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.067 359.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.067 119.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.067 215.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.072 119.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 26 31 0 0 0
26 67 31 0 0 0
31 31 81 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
19.3 -4.9 -5.6 0 0 0
-4.9 19.3 -5.6 0 0 0
-5.6 -5.6 16.6 0 0 0
0 0 0 61.1 0 0
0 0 0 0 61.1 0
0 0 0 0 0 51.2
Shear Modulus GV
19 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb4Br2O (mp-30004) 0.0497 0.002 3
Rb2MnBr4 (mp-27263) 0.0804 0.016 3
Rb2MnCl4 (mp-22978) 0.0658 0.000 3
Rb2CrCl4 (mp-570910) 0.0553 0.009 3
Rb2MnCl4 (mp-656045) 0.0917 0.000 3
Pr2AlNO3 (mp-1025277) 0.5274 0.071 4
Ce2AlNO3 (mp-1025275) 0.3899 0.102 4
Eu2AlNO3 (mp-1025206) 0.3394 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2682 0.006 4
Nd2AlNO3 (mp-546679) 0.5516 0.077 4
SrLiLa3MnO8 (mp-767057) 0.6001 0.019 5
SrLiLa3MnO8 (mp-779988) 0.4479 0.025 5
SrLiLa3FeO8 (mp-767455) 0.6755 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.7059 0.019 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.3912 0.044 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Cu_pv F
Final Energy/Atom
-4.2698 eV
Corrected Energy
-31.7363 eV
Uncorrected energy = -29.8883 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Corrected energy = -31.7363 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31688
  • 15372
  • 15765
Submitted by
User remarks:
  • Potassium tetrafluorocuprate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)